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- W1628133587 abstract "Abstract In this work we exploit the capability of state-of-the-art multi-scale simulators of complex (electro)chemical processes for model-based design and scale-up. For this purpose we investigate intelligent coarse graining methodologies based on the “equation-free” framework. The paradigm of the gap-tooth methodology is analysed through sensitivity analysis studies using different interpolation schemes. The area of the microscopic lattice of interest, representing a catalytic surface where reaction-diffusion micro-processes take place, is split into a number of representative micro-lattices whose area is only a fraction of the original lattice. Diffusion effects are efficiently represented through lattice-to-lattice lateral interactions. Hence, the computationally intensive or even intractable microscopic and multi-scale simulations are handled with efficiency. We utilise the multi-scale simulator of the Electrochemically Promoted CO oxidation as an illustrative system to demonstrate the capabilities of our computational approach." @default.
- W1628133587 created "2016-06-24" @default.
- W1628133587 creator A5042774766 @default.
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- W1628133587 date "2014-01-01" @default.
- W1628133587 modified "2023-10-16" @default.
- W1628133587 title "Efficient Computational Methods for Microscopic Simulations in Multi-scale Systems" @default.
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- W1628133587 doi "https://doi.org/10.1016/b978-0-444-63456-6.50156-3" @default.
- W1628133587 hasPublicationYear "2014" @default.
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